ANPDB

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Senegaloside B

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpene Saponin

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)[C@H](C2)OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)C(=O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OCC(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O
InChI	InChI=1S/C67H106O28/c1-11-63(7,84)18-12-13-30(2)54(81)91-41-24-67(60(82)83)22-21-65(9)31(32(67)23-61(41,3)4)14-15-39-64(8)19-17-40(62(5,6)38(64)16-20-66(39,65)10)92-59-53(49(79)51(36(26-69)89-59)93-56-47(77)43(73)34(71)28-86-56)95-57-50(80)52(94-58-48(78)45(75)44(74)35(25-68)88-58)37(29-87-57)90-55-46(76)42(72)33(70)27-85-55/h11,13-14,32-53,55-59,68-80,84H,1,12,15-29H2,2-10H3,(H,82,83)/b30-13+/t32?,33?,34?,35?,36?,37?,38?,39?,40-,41-,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,55?,56?,57?,58?,59?,63+,64-,65+,66+,67+/m0/s1
InChIKey	DTJVFATZEAZUML-GECQXJETSA-N
Formula	C₆₇H₁₀₆O₂₈
HBA	27
HBD	15
MW	1359.56
Rotatable Bonds	19
TPSA	439.12
LogP	-0.54
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	95
Formal Charge	0
Fraction CSP3	0.88
Exact Mass	1358.69
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Acacia senegal	Mimosaceae	Plantae	138043

Showing of synonyms

Tchoukoua A, Douanla MH, et al. (2021). Triterpene saponins from the roots of Acacia senegal (L.) Willd.. Fitoterapia,2021, 151, 104859. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CC(COC4)OC5CCCCO5

Level: 4

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8

Level: 3

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CC(COC3)OC4CCCCO4

Level: 3

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC(COC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 1359.56 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1359.56 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1359.56 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1359.56 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1359.56 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1359.56 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 793859829029089.8
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 103748085759923180

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.79
Plasma Protein Binding: 14.58
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 1.81
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2412945210708018.0
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -985234233.72
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -188297759548515220000
Rat (Acute): 151767.6
Rat (Chronic Oral): 403882114490.95
Fathead Minnow: 237685645459551260
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 21178279618352670000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -11773008776484.92
Log(P): -1370517241.39
Log S: -2.33
Log(Vapor Pressure): -697389986626744700
Melting Point: -211911800357.38
pKa Acid: -5081585785239800.0
pKa Basic: -40881206909016.19

No predicted protein targets found for this compound.

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